3,5-dinitro-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 300778
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: CC(C)N(C(C)C)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(N(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C13H17N3O5/c1-8(2)14(9(3)4)13(17)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9H,1-4H3
• InChIKey: YAOQCUJJKRPOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitro-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: N,N-diisopropyl-3,5-dinitrobenzamide
• Synonyms: N,N-Diisopropyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00411984

CALCULATED PROPERTIES

• Acid pKa: 19.025007
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6979725
• LogD (pH = 7.4): 2.6979725
• Log P: 2.6979725
• Molar Refractivity: 77.914 cm^3
• Polarizability: 28.062586 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%